Back to Compounds

Showing Compound 3-Hexen-1-ol (FDB011497)

Record Information
Version1.0
Creation date2010-04-08 22:09:40 UTC
Update date2019-11-26 03:05:00 UTC
Primary IDFDB011497
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hexen-1-ol
Descriptioncis-3-Hexen-1-ol, also known as (Z)-3-hexen-1-ol and leaf alcohol, is a colorless oily liquid with an intense grassy-green odor of freshly cut green grass and leaves. It is produced in small amounts by most plants and it acts as an attractant to many predatory insects. cis-3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavors and in perfumes. The yearly production is about 30 tonnes. 3-Hexen-1-ol is found in many foods, some of which are pot marjoram, chinese cinnamon, black walnut, and lemon.
CAS Number928-97-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3E)-3-Hexen-1-olChEBI
(3E)-Hexen-1-olChEBI
(3E)-HexenolChEBI
(e)-3-Hexen-1-olChEBI
(e)-3-HexenolChEBI
trans-3-HexenolChEBI
trans-Hex-3-en-1-olChEBI
3-Hexen-1-ol, (e)-isomerMeSH
cis-3-HexenolMeSH
cis-3-Hexen-1-olMeSH
3-Hexen-1-olMeSH
3-Hexen-1-ol, (Z)-isomerMeSH
(3Z)-3-Hexen-1-olChEBI
3-Hexen-1-ol (c,t)biospider
3-Hexen-1-ol, (3E)-biospider
3-Hexen-1-ol, (E)-biospider
3-hexenolbiospider
3-Hexenyl alcoholdb_source
BlatteralkoholChEBI
Gamma-hexenolbiospider
Hex-3-en-1-olbiospider
Leaf alcoholdb_source
Predicted Properties
PropertyValueSource
logP1.33ChemAxon
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.45 m³·mol⁻¹ChemAxon
Polarizability12.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O
IUPAC name(3E)-hex-3-en-1-ol
InChI IdentifierInChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI KeyUFLHIIWVXFIJGU-ARJAWSKDSA-N
Isomeric SMILESCC\C=C/CCO
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
Classification
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.95%; H 12.08%; O 15.97%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 156.5 oC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHex-trans-3-en-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pvl-9000000000-98dcc9fd68f2a94b0486Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-9600000000-3331cb74588b75ccc6b02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-d2497aba2144909b82de2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a37fe1e4c1e79fc8f47c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-04ee26e1d76a08ecd25b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-f9a77a1598d22451fda42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l7-9000000000-581b5f1f1575ce7ca0d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0apl-9000000000-642389f113888c5ed2592021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-9772027f35e4f40985722021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9000000000-6d54f605cc9d67d182a82021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-658fe53778817eb823012021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9000000000-e4909a87b286f17e5bc52021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-9000000000-199292b1321498e289042021-10-21View Spectrum
NMRNot Available
ChemSpider ID21105914
ChEMBL IDCHEMBL2251452
KEGG Compound IDC08492
Pubchem Compound ID5281167
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30003
CRC / DFC (Dictionary of Food Compounds) IDGPT98-M:GPT98-M
EAFUS IDNot Available
Dr. Duke ID3-HEXEN-1-OL|HEX-3-EN-1-OL
BIGG IDNot Available
KNApSAcK IDC00036546
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1451541
SuperScent IDNot Available
Wikipedia ID3-Hexen-1-ol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
moss
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fresh
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content ReferenceNot Available